bryanherger / xdrawchemLinks
XDrawChem is a two-dimensional molecule drawing program.
☆39Updated 4 years ago
Alternatives and similar repositories for xdrawchem
Users that are interested in xdrawchem are comparing it to the libraries listed below
Sorting:
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- JupyterLab extension for py3Dmol☆20Updated 3 years ago
- Sire Molecular Simulations Framework☆95Updated last year
- IUPAC SMILES+ Specification☆37Updated last year
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆58Updated 3 weeks ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆28Updated last week
- GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.☆29Updated 6 months ago
- Main InChI repository☆88Updated last week
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, …☆209Updated last week
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Python script to lookup pKa values☆26Updated 7 months ago
- Draw molecules with plotly!☆47Updated 2 months ago
- A stripped-down set of just antechamber, sqm, and tleap.☆31Updated 3 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆110Updated 2 weeks ago
- mmCIF Core Access Library☆43Updated this week
- The Chemical Data Processing Toolkit☆90Updated this week
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆14Updated 3 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 months ago
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆21Updated 6 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- GAMESS wrapper for Python☆45Updated last year
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆53Updated last year
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation☆26Updated 2 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 9 months ago
- How to analyze molecular dynamics data with PyEMMA☆75Updated 6 years ago